2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

C19H16ClF3N4OS — CID 55424011

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4OS/c1-11-7-8-13(9-15(11)20)27-10-24-26-18(27)29-12(2)17(28)25-16-6-4-3-5-14(16)19(21,22)23/h3-10,12H,1-2H3,(H,25,28)
InChIKeyPHKZECRGGGBFRE-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.37
Rot. Bonds5

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 55424011) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID55424011
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4OS/c1-11-7-8-13(9-15(11)20)27-10-24-26-18(27)29-12(2)17(28)25-16-6-4-3-5-14(16)19(21,22)23/h3-10,12H,1-2H3,(H,25,28)
InChIKeyPHKZECRGGGBFRE-UHFFFAOYSA-N
XLogP5.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624369
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488119
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41426703
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 55424011) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1ccc(-n2cnnc2SC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PHKZECRGGGBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-11-7-8-13(9-15(11)20)27-10-24-26-18(27)29-12(2)17(28)25-16-6-4-3-5-14(16)19(21,22)23/h3-10,12H,1-2H3,(H,25,28).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.88 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55424011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).